Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -213.508300 |
Energy at 298.15K | -213.520847 |
Nuclear repulsion energy | 184.316605 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3385 | 3339 | 3.52 | |||
2 | A' | 3059 | 3017 | 35.58 | |||
3 | A' | 2977 | 2936 | 37.62 | |||
4 | A' | 2967 | 2926 | 84.60 | |||
5 | A' | 2960 | 2920 | 0.33 | |||
6 | A' | 2942 | 2901 | 13.80 | |||
7 | A' | 1625 | 1603 | 17.33 | |||
8 | A' | 1475 | 1455 | 3.33 | |||
9 | A' | 1463 | 1443 | 0.34 | |||
10 | A' | 1451 | 1431 | 0.32 | |||
11 | A' | 1445 | 1425 | 0.44 | |||
12 | A' | 1375 | 1356 | 1.54 | |||
13 | A' | 1359 | 1340 | 7.89 | |||
14 | A' | 1336 | 1318 | 3.29 | |||
15 | A' | 1246 | 1229 | 7.82 | |||
16 | A' | 1121 | 1106 | 5.57 | |||
17 | A' | 1072 | 1058 | 3.39 | |||
18 | A' | 1048 | 1033 | 4.91 | |||
19 | A' | 999 | 985 | 33.09 | |||
20 | A' | 895 | 883 | 50.37 | |||
21 | A' | 856 | 845 | 135.24 | |||
22 | A' | 416 | 411 | 5.31 | |||
23 | A' | 380 | 375 | 0.52 | |||
24 | A' | 173 | 171 | 2.19 | |||
25 | A" | 3472 | 3424 | 1.33 | |||
26 | A" | 3053 | 3011 | 49.30 | |||
27 | A" | 3015 | 2973 | 72.44 | |||
28 | A" | 2999 | 2958 | 0.86 | |||
29 | A" | 2975 | 2934 | 2.34 | |||
30 | A" | 1464 | 1444 | 6.47 | |||
31 | A" | 1358 | 1340 | 1.23 | |||
32 | A" | 1294 | 1276 | 0.35 | |||
33 | A" | 1274 | 1256 | 0.00 | |||
34 | A" | 1194 | 1177 | 0.03 | |||
35 | A" | 1023 | 1009 | 0.65 | |||
36 | A" | 897 | 884 | 0.02 | |||
37 | A" | 767 | 756 | 0.39 | |||
38 | A" | 721 | 711 | 4.78 | |||
39 | A" | 317 | 313 | 50.31 | |||
40 | A" | 246 | 242 | 0.04 | |||
41 | A" | 124 | 123 | 0.49 | |||
42 | A" | 112 | 110 | 2.36 |
A | B | C |
---|---|---|
0.59353 | 0.06393 | 0.06090 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 2.558 | 0.410 | 0.000 |
C2 | 1.345 | -0.420 | 0.000 |
C3 | 0.000 | 0.328 | 0.000 |
C4 | -1.221 | -0.602 | 0.000 |
C5 | -2.558 | 0.149 | 0.000 |
H6 | 2.528 | 1.035 | 0.814 |
H7 | 2.528 | 1.035 | -0.814 |
H8 | 1.393 | -1.086 | 0.882 |
H9 | 1.393 | -1.086 | -0.882 |
H10 | -0.043 | 0.994 | -0.885 |
H11 | -0.043 | 0.994 | 0.885 |
H12 | -1.171 | -1.267 | 0.883 |
H13 | -1.171 | -1.267 | -0.883 |
H14 | -3.414 | -0.545 | 0.000 |
H15 | -2.652 | 0.795 | 0.889 |
H16 | -2.652 | 0.795 | -0.889 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4691 | 2.5593 | 3.9124 | 5.1224 | 1.0269 | 1.0269 | 2.0910 | 2.0910 | 2.8090 | 2.8090 | 4.1826 | 4.1826 | 6.0477 | 5.2996 | 5.2996 | C2 | 1.4691 | 1.5394 | 2.5733 | 3.9444 | 2.0439 | 2.0439 | 1.1063 | 1.1063 | 2.1704 | 2.1704 | 2.7979 | 2.7979 | 4.7609 | 4.2719 | 4.2719 | C3 | 2.5593 | 1.5394 | 1.5351 | 2.5640 | 2.7482 | 2.7482 | 2.1719 | 2.1719 | 1.1084 | 1.1084 | 2.1668 | 2.1668 | 3.5238 | 2.8361 | 2.8361 | C4 | 3.9124 | 2.5733 | 1.5351 | 1.5326 | 4.1712 | 4.1712 | 2.8011 | 2.8011 | 2.1723 | 2.1723 | 1.1066 | 1.1066 | 2.1931 | 2.1885 | 2.1885 | C5 | 5.1224 | 3.9444 | 2.5640 | 1.5326 | 5.2261 | 5.2261 | 4.2318 | 4.2318 | 2.7967 | 2.7967 | 2.1698 | 2.1698 | 1.1023 | 1.1035 | 1.1035 | H6 | 1.0269 | 2.0439 | 2.7482 | 4.1712 | 5.2261 | 1.6279 | 2.4064 | 2.9434 | 3.0819 | 2.5723 | 4.3572 | 4.6753 | 6.2020 | 5.1863 | 5.4582 | H7 | 1.0269 | 2.0439 | 2.7482 | 4.1712 | 5.2261 | 1.6279 | 2.9434 | 2.4064 | 2.5723 | 3.0819 | 4.6753 | 4.3572 | 6.2020 | 5.4582 | 5.1863 | H8 | 2.0910 | 1.1063 | 2.1719 | 2.8011 | 4.2318 | 2.4064 | 2.9434 | 1.7646 | 3.0839 | 2.5273 | 2.5698 | 3.1174 | 4.9165 | 4.4609 | 4.7998 | H9 | 2.0910 | 1.1063 | 2.1719 | 2.8011 | 4.2318 | 2.9434 | 2.4064 | 1.7646 | 2.5273 | 3.0839 | 3.1174 | 2.5698 | 4.9165 | 4.7998 | 4.4609 | H10 | 2.8090 | 2.1704 | 1.1084 | 2.1723 | 2.7967 | 3.0819 | 2.5723 | 3.0839 | 2.5273 | 1.7699 | 3.0839 | 2.5271 | 3.8100 | 3.1615 | 2.6168 | H11 | 2.8090 | 2.1704 | 1.1084 | 2.1723 | 2.7967 | 2.5723 | 3.0819 | 2.5273 | 3.0839 | 1.7699 | 2.5271 | 3.0839 | 3.8100 | 2.6168 | 3.1615 | H12 | 4.1826 | 2.7979 | 2.1668 | 1.1066 | 2.1698 | 4.3572 | 4.6753 | 2.5698 | 3.1174 | 3.0839 | 2.5271 | 1.7651 | 2.5162 | 2.5397 | 3.0966 | H13 | 4.1826 | 2.7979 | 2.1668 | 1.1066 | 2.1698 | 4.6753 | 4.3572 | 3.1174 | 2.5698 | 2.5271 | 3.0839 | 1.7651 | 2.5162 | 3.0966 | 2.5397 | H14 | 6.0477 | 4.7609 | 3.5238 | 2.1931 | 1.1023 | 6.2020 | 6.2020 | 4.9165 | 4.9165 | 3.8100 | 3.8100 | 2.5162 | 2.5162 | 1.7801 | 1.7801 | H15 | 5.2996 | 4.2719 | 2.8361 | 2.1885 | 1.1035 | 5.1863 | 5.4582 | 4.4609 | 4.7998 | 3.1615 | 2.6168 | 2.5397 | 3.0966 | 1.7801 | 1.7784 | H16 | 5.2996 | 4.2719 | 2.8361 | 2.1885 | 1.1035 | 5.4582 | 5.1863 | 4.7998 | 4.4609 | 2.6168 | 3.1615 | 3.0966 | 2.5397 | 1.7801 | 1.7784 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 116.553 | N1 | C2 | H8 | 107.731 | |
N1 | C2 | H9 | 107.731 | C2 | N1 | H6 | 108.643 | |
C2 | N1 | H7 | 108.643 | C2 | C3 | C4 | 113.643 | |
C2 | C3 | H10 | 109.021 | C2 | C3 | H11 | 109.021 | |
C3 | C2 | H8 | 109.254 | C3 | C2 | H9 | 109.254 | |
C3 | C4 | C5 | 113.395 | C3 | C4 | H12 | 109.140 | |
C3 | C4 | H13 | 109.140 | C4 | C3 | H10 | 109.457 | |
C4 | C3 | H11 | 109.457 | C4 | C5 | H14 | 111.633 | |
C4 | C5 | H15 | 111.200 | C4 | C5 | H16 | 111.200 | |
C5 | C4 | H12 | 109.545 | C5 | C4 | H13 | 109.545 | |
H6 | N1 | H7 | 104.862 | H8 | C2 | H9 | 105.780 | |
H10 | C3 | H11 | 105.954 | H12 | C4 | H13 | 105.792 | |
H14 | C5 | H15 | 107.612 | H14 | C5 | H16 | 107.612 | |
H15 | C5 | H16 | 107.378 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.580 | |||
2 | C | -0.113 | |||
3 | C | -0.210 | |||
4 | C | -0.213 | |||
5 | C | -0.366 | |||
6 | H | 0.235 | |||
7 | H | 0.235 | |||
8 | H | 0.117 | |||
9 | H | 0.117 | |||
10 | H | 0.100 | |||
11 | H | 0.100 | |||
12 | H | 0.112 | |||
13 | H | 0.112 | |||
14 | H | 0.118 | |||
15 | H | 0.119 | |||
16 | H | 0.119 |
x | y | z | Total | |
---|---|---|---|---|
-1.122 | 0.869 | 0.000 | 1.419 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.146 | 0.418 | 0.000 |
y | 0.418 | 7.422 | 0.000 |
z | 0.000 | 0.000 | 7.238 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |